Theoretical prediction of the thermodynamic, elastic, electronic and structural properties of the intermetallic compound [formula omitted]: ab initio study.

The structural, electronic, elastic and thermal properties of the Y 2 Fe 17 compound in the rhombohedral and hexagonal phases were determined by Density Functional Theory (DFT) using the Quantum Espresso numerical package. Computational results showed that for both structures the lattice parameters in the base state are a = 8.4688 Å and c = 12.4226 Å for the rhombohedra, and a = 8.4663 Å and c = 8.2275 Å for the hexagonal. From the electronic properties analysis, a typical behavior of a metallic material is evidenced. Likewise, a majority contribution of the 3d-Fe states was observed, followed by the 4d-Y states, in the magnetization, close to the Fermi level. Magnetism is observed in the two structural phases of Y 2 Fe 17 , because there is an asymmetry between the DOS for the majority and minority spin components. [Display omitted] • In this work, the thermal and elastic properties of the Y 2 Fe 17 compound are obtained for the first time. • The structural, electronic and magnetic properties were studied, with excellent agreement with the literature. • It was determined that the 3d-Fe and 4d-Y states are responsible for the magnetization and metallization of the material. • A high melting temperature is predicted for the Y 2 Fe 17 compound, and can be used in thermal barrier coating. [ABSTRACT FROM AUTHOR]